Directional Δ<i>G</i> Neural Network (DrΔ<i>G</i>-Net): A Modular Neural Network Approach to Binding Free Energy Prediction-Reference-Cited by-同舟云学术

Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction

Published:2024-03-12 Issue:6 Volume:64 Page:1907-1918
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Metcalf Derek P.¹^ORCID,Glick Zachary L.¹,Bortolato Andrea²,Jiang Andy¹^ORCID,Cheney Daniel L.²,Sherrill C. David¹^ORCID

Affiliation:

1. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States

2. Molecular Structure and Design, Bristol-Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, United States

Funder

Division of Chemistry

National Science Foundation Graduate Research Fellowship Program

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c02054

Reference71 articles.

1. Classical vs reverse pharmacology in drug discovery

2. Modern Phenotypic Drug Discovery Is a Viable, Neoclassic Pharma Strategy

3. Principles of early drug discovery

4. An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications

5. Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Developing a design guideline of boronic acid derivatives to scavenge targeted sugars in the formose reaction products using DFT-based machine learning;Chemistry Letters;2024-05-23